4-[[4-[(Z)-[4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
Formula:C24H18N2O4S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[[4-[(Z)-[4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[[4-[(Z)-[4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid |
| MolecularFormula | C24H18N2O4S2 |
| Smiles | OC(c1ccc(COc2ccc(/C=C(/C(N3Cc4cnccc4)=O)\SC3=S)cc2)cc1)=O |
| InChI | InChI=1S/C24H18N2O4S2/c27-22-21(32-24(31)26(22)14-18-2-1-11-25-13-18)12-16-5-9-20(10-6-16)30-15-17-3-7-19(8-4-17)23(28)29/h1-13H,14-15H2,(H,28,29) |
| InChIK | FYKRXTGGBIJWFX-UHFFFAOYSA-N |
| TotalMolweight | 462.549 |
| Molweight | 462.549 |
| MonoisotopicMass | 462.070798 |
| CLogP | 2.6475 |
| CLogS | -5.02 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 342.62 |
| Relative PSA | 0.31869 |
| PolarSurfaceArea | 137.12 |
| Druglikeness | 3.7378 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[[4-[(Z)-[4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid | 2 - 4-[[4-[(Z)-[4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
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